Information card for entry 7715997

Structure parameters

• Formula: C57 H41 Ce F9 N3 O7
• Calculated formula: C57 H41 Ce F9 N3 O7
• SMILES: [Ce]1234([n]5ccc(c6c5c5[n]1ccc(c5cc6)c1ccccc1)c1ccccc1)([O]=C(C=C(c1ccccc1)O2)C(F)(F)F)(OC(=CC(=[O]3)C(F)(F)F)c1ccccc1)([O]=C(C=C(O4)c1ccccc1)C(F)(F)F)[O]=CN(C)C
• Title of publication: New series of mononuclear β-diketonate cerium(III) field induced single-molecule magnets.
• Authors of publication: Tubau, Ànnia; Gómez-Coca, Silvia; Speed, Saskia; Font-Bardía, Mercè; Vicente, Ramon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9387 - 9405
• a: 15.4985 ± 0.0006 Å
• b: 17.0389 ± 0.0007 Å
• c: 20.7744 ± 0.0009 Å
• α: 90°
• β: 107.757 ± 0.002°
• γ: 90°
• Cell volume: 5224.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No